5-methoxy-2-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-4H-pyran-4-one

• ChemBase编号: 617188
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(=O)c(co2)OC)CC1)C)Cn1nccc1
• Canonical SMILES: COc1coc(cc1=O)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H24N6O3/c1-23-18(12-25-7-3-6-20-25)21-22-19(23)14-4-8-24(9-5-14)11-15-10-16(26)17(27-2)13-28-15/h3,6-7,10,13-14H,4-5,8-9,11-12H2,1-2H3
• InChIKey: DIZKVDFJSOAIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-({4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyran-4-one
• 别名: 5-methoxy-2-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2137939
• LogD (pH = 7.4): -0.008786154
• Log P: 0.08411279
• 摩尔折射率: 118.8913 cm^3
• 极化性: 39.30096 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.6
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6